Molecule

ID:3107

General Information
Structure
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
InChIKey
QNUKRWAIZMBVCU-WCIBSUBMSA-N
Canonic Smiles
COc1ccc2c(c1)/C(=C/c1cnc[nH]1)/C(=O)N2
Isomeric Smiles
[nH]1cncc1/C=C/1\C(=O)Nc2ccc(OC)cc12
Calculated Properties
JChem
Acid pKa
11.594566
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.39677572
LogD (pH = 7.4)
0.8587423
Log P
0.90909
Molar Refractivity
69.0268
Polarizability
25.148487
Polar Surface Area
67.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-2.87
Solubility (Water)
3.23e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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